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Chemical ID: 5896191
Chemical ID:
5896191
Name [?]:
N-(2-diethylaminoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-pentanoylamino-benzamide
SMILES [?]:
CCCCC(=O)Nc1ccc(c(c1)C(=O)NCCN(CC)CC)N2CCN(CC2)c3ccccc3OC
InChi [?]:
InChI=1/C29H43N5O3/c1-5-8-13-28(35)31-23-14-15-25(24(22-23)29(36)30-16-17-32(6-2)7-3)33-18-20-34(21-19-33)26-11-9-10-12-27(26)37-4/h9-12,14-15,22H,5-8,13,16-21H2,1-4H3,(H,30,36)(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,21,23,37,2,20,22,3,32,33,31,34,4,9,10,17,18,25,29,26,28,13,8,12,11,30,35,5,14,16,7,19,24,27,6,15,36/E:(2,3)(6,7)(18,19)(20,21)/rA:37nCCCCCONCCCCCCCONCCNCCCCNCCNCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s16;s17;s18;s19;s20;s19;s22;s11;s24;s25;s26;s27;s24s28;s27;s30;d31;s32;d33;d30s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H43N5O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8968 |
Area: | 825.564 |
Solvation: | -6.74234 |
Coulombic: | -65.9147 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 509.684 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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